methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate

C15H22N2O4S — CID 112777806

IUPACmethyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCc2c(C)noc2C)CC1
InChIInChI=1S/C15H22N2O4S/c1-10-13(11(2)21-16-10)8-22-9-14(18)17-6-4-12(5-7-17)15(19)20-3/h12H,4-9H2,1-3H3
InChIKeyPCMJATXKCCKHFA-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.94
Rot. Bonds5

About methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 112777806) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID112777806
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCc2c(C)noc2C)CC1
InChIInChI=1S/C15H22N2O4S/c1-10-13(11(2)21-16-10)8-22-9-14(18)17-6-4-12(5-7-17)15(19)20-3/h12H,4-9H2,1-3H3
InChIKeyPCMJATXKCCKHFA-UHFFFAOYSA-N
XLogP1.94
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 39951683
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
N-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidin-4-yl]cyclohexanecarboxamide
CID 86857649
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 84603688
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680018
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 119634816
1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119414034
2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide
CID 86923268
methyl 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51153800
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727206

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate (CID 112777806) is methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSCc2c(C)noc2C)CC1.
What is the InChIKey of methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is PCMJATXKCCKHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10-13(11(2)21-16-10)8-22-9-14(18)17-6-4-12(5-7-17)15(19)20-3/h12H,4-9H2,1-3H3.
What are the key properties of methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 112777806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).